3-methylthietane-3-carboxylic acid

• ChemBase ID: 64018
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: C1(CSC1)(C)C(=O)O
• Canonical SMILES: OC(=O)C1(C)CSC1
• InChI: InChI=1S/C5H8O2S/c1-5(4(6)7)2-8-3-5/h2-3H2,1H3,(H,6,7)
• InChIKey: WXZNWQGSKLASHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthietane-3-carboxylic acid
• IUPAC Traditional name: 3-methylthietane-3-carboxylic acid
• Synonyms: 3-Methylthietane-3-carboxylic acid

Database IDs

• MDL Number: MFCD19982770
• PubChem SID: 162029757
• PubChem CID: 71299017

CALCULATED PROPERTIES

• Acid pKa: 4.366304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09493098
• LogD (pH = 7.4): -1.8459212
• Log P: 1.0678262
• Molar Refractivity: 32.363 cm^3
• Polarizability: 12.830599 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%